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Chemical ID: 6897969
Chemical ID:
6897969
Name [?]:
2-[7-(3,4-dimethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(p-tolyl)propanamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccc(c(c4)C)C
InChi [?]:
InChI=1/C24H23N3O2S/c1-14-5-9-19(10-6-14)26-22(28)17(4)27-13-25-23-21(24(27)29)20(12-30-23)18-8-7-15(2)16(3)11-18/h5-13,17H,1-4H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,30,29,12,3,7,25,24,4,6,28,21,14,2,26,27,11,23,5,20,17,9,16,18,15,8,13,10,19,22/E:(5,6)(9,10)/rA:30cCCCCCCCNCOCCNCNCCCOCCSCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O2S |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6284 |
Area: | 634.409 |
Solvation: | -3.23178 |
Coulombic: | -44.2867 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 417.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.62 |
LogP (Chemaxon): | 5.67 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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